(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate

C68H94N14O16 — CID 158015737

About (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate (PubChem CID 158015737) has the molecular formula C68H94N14O16 and a molecular weight of 1363.58 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate
• PubChem CID: 158015737
• Molecular Formula: C68H94N14O16
• Molecular Weight: 1363.58 g/mol
• Exact Mass: 1362.70
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C36H51N7O8.C32H43N7O8/c1-24(2)20-29(34(47)42-31(22-32(45)51-36(4,5)6)33(46)38-16-18-49-19-17-39-43-37)41-35(48)30(40-25(3)44)21-26-12-14-28(15-13-26)50-23-27-10-8-7-9-11-27;1-21(2)17-26(31(44)38-28(19-29(41)42)30(43)34-13-15-46-16-14-35-39-33)37-32(45)27(36-22(3)40)18-23-9-11-25(12-10-23)47-20-24-7-5-4-6-8-24/h7-15,24,29-31H,16-23H2,1-6H3,(H,38,46)(H,40,44)(H,41,48)(H,42,47);4-12,21,26-28H,13-20H2,1-3H3,(H,34,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)/t29-,30+,31+;26-,27+,28+/m11/s1
• InChIKey: FFKZBJKHZPNGMO-VKOFOVAISA-N
• XLogP: 5.75
• TPSA: 430.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate (CID 158015737) is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate is CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate?

The InChIKey is FFKZBJKHZPNGMO-VKOFOVAISA-N. The full InChI is InChI=1S/C36H51N7O8.C32H43N7O8/c1-24(2)20-29(34(47)42-31(22-32(45)51-36(4,5)6)33(46)38-16-18-49-19-17-39-43-37)41-35(48)30(40-25(3)44)21-26-12-14-28(15-13-26)50-23-27-10-8-7-9-11-27;1-21(2)17-26(31(44)38-28(19-29(41)42)30(43)34-13-15-46-16-14-35-39-33)37-32(45)27(36-22(3)40)18-23-9-11-25(12-10-23)47-20-24-7-5-4-6-8-24/h7-15,24,29-31H,16-23H2,1-6H3,(H,38,46)(H,40,44)(H,41,48)(H,42,47);4-12,21,26-28H,13-20H2,1-3H3,(H,34,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)/t29-,30+,31+;26-,27+,28+/m11/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate?

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate has a molecular weight of 1363.58 g/mol, XLogP of 5.75, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 158015737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).